Theoretical analysis of Fe/Cu(001) ultrathin films by density functional theory

In Fe/Cu(001) magnetic thin films, peculiar structural and magnetic properties of Fe have beenreported but its ground state are still controversal. In this study, we performed first-principlescalculations in order to clarify the electronic and magnetic structures of Fe/Cu(001) films. Ourstructural model is so called a slab model and structural optimisation is considered tocalculate a realistic structure of this system. From our calculations, the enhanced magneticmoment is obtained at the interlayer and surface. In the thickness of Fe layers with 4 to 7, thetop two Fe layers couple ferromagnetically which is in good agreement with experimentalresults.